Receptor
PDB id Resolution Class Description Source Keywords
2PYU 2.02 Å EC: 3.6.1.19 STRUCTURE OF THE E. COLI INOSINE TRIPHOSPHATE PYROPHOSPHATAS COMPLEX WITH IMP ESCHERICHIA COLI ITP PYROPHOSPHATASE X-RAY STRUCTURE ENZYME MECHANISM PRODUCTHYDROLASE
Ref.: MOLECULAR BASIS OF THE ANTIMUTAGENIC ACTIVITY OF TH HOUSE-CLEANING INOSINE TRIPHOSPHATE PYROPHOSPHATASE FROM ESCHERICHIA COLI. J.MOL.BIOL. V. 374 1091 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:600;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
IMP A:3036;
Valid;
none;
submit data
348.206 C10 H13 N4 O8 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PYU 2.02 Å EC: 3.6.1.19 STRUCTURE OF THE E. COLI INOSINE TRIPHOSPHATE PYROPHOSPHATAS COMPLEX WITH IMP ESCHERICHIA COLI ITP PYROPHOSPHATASE X-RAY STRUCTURE ENZYME MECHANISM PRODUCTHYDROLASE
Ref.: MOLECULAR BASIS OF THE ANTIMUTAGENIC ACTIVITY OF TH HOUSE-CLEANING INOSINE TRIPHOSPHATE PYROPHOSPHATASE FROM ESCHERICHIA COLI. J.MOL.BIOL. V. 374 1091 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2PYU - IMP C10 H13 N4 O8 P c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2PYU - IMP C10 H13 N4 O8 P c1nc2c(n1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2PYU - IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IMP; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 IMP 1 1
2 IDP 0.824324 0.986111
3 NOS 0.724638 0.835616
4 5GP 0.609756 0.972603
5 G 0.609756 0.972603
6 DI 0.578313 0.92
7 SIB 0.549451 0.772152
8 93A 0.523256 0.841463
9 GDP 0.505495 0.959459
10 GP3 0.494505 0.934211
11 C2R 0.493827 0.891892
12 GTP 0.489362 0.959459
13 GP2 0.48913 0.922078
14 GNH 0.483871 0.946667
15 G2P 0.479167 0.922078
16 AMZ 0.47561 0.90411
17 SNI 0.475 0.8
18 GMV 0.473684 0.934211
19 GAV 0.469388 0.922078
20 G1R 0.46875 0.946667
21 GCP 0.46875 0.934211
22 AIR 0.468354 0.888889
23 NIA 0.464286 0.835443
24 GNP 0.463918 0.934211
25 GSP 0.463918 0.910256
26 GDP MG 0.463158 0.909091
27 A 0.458824 0.90411
28 1RB 0.458824 0.847222
29 AMP 0.458824 0.90411
30 ALF 5GP 0.458333 0.875
31 GDP BEF 0.458333 0.886076
32 6SW 0.456522 0.930556
33 RBZ 0.453488 0.837838
34 GPG 0.45098 0.922078
35 7RP 0.448276 0.888889
36 GDC 0.447619 0.922078
37 GDD 0.447619 0.922078
38 GKE 0.447619 0.922078
39 GTP MG 0.444444 0.909091
40 BEF GDP 0.444444 0.875
41 7RA 0.443182 0.891892
42 IMO 0.443182 0.890411
43 JLN 0.443182 0.90411
44 AAM 0.443182 0.90411
45 P2P 0.443182 0.864865
46 RMB 0.443182 0.835616
47 FAI 0.443182 0.90411
48 G2R 0.441176 0.922078
49 GCP G 0.44 0.921053
50 G7M 0.43956 0.934211
51 XMP 0.438202 0.932432
52 IRN 0.435897 0.830986
53 Y9Z 0.433962 0.865854
54 PMO 0.433333 0.813333
55 71V 0.433333 0.825
56 GDP AF3 0.431373 0.875
57 GDP ALF 0.431373 0.875
58 GKD 0.431193 0.922078
59 JB2 0.431193 0.922078
60 GFB 0.429907 0.922078
61 GDR 0.429907 0.922078
62 6CK 0.425926 0.898734
63 G3A 0.425926 0.934211
64 YGP 0.424528 0.8875
65 G5P 0.422018 0.934211
66 PGS 0.419355 0.825
67 G G 0.419048 0.921053
68 RVP 0.416667 0.837838
69 GTG 0.416667 0.898734
70 GDX 0.414414 0.934211
71 GUO 0.41 0.931507
72 GMP 0.406977 0.84
73 U2G 0.405172 0.898734
74 2SA 0.40404 0.894737
75 6C6 0.402062 0.846154
76 GPD 0.401786 0.8875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PYU; Ligand: IMP; Similar sites found: 257
This union binding pocket(no: 1) in the query (biounit: 2pyu.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y1A GSH 0.001715 0.47434 None
2 1BTN I3P 0.006528 0.43753 None
3 1UO4 PIH 0.0113 0.4176 None
4 4M51 BEZ 0.0008619 0.45324 0.913242
5 1SS4 GSH 0.01472 0.42656 1.30719
6 1SS4 CIT 0.02715 0.40703 1.30719
7 1JGS SAL 0.004852 0.44566 1.44928
8 2FWP CIT 0.02642 0.40348 1.63934
9 2WGC SIA GAL BGC 0.03467 0.40092 1.75439
10 2V7T SAH 0.005627 0.47229 1.82648
11 2ZJ5 ADP 0.00349 0.40575 1.82648
12 1NU4 MLA 0.00402 0.44992 2.06186
13 3MBG FAD 0.007917 0.42056 2.15827
14 2XI7 XI7 0.003424 0.45355 2.17391
15 1JAC AMG 0.01119 0.41781 2.25564
16 1Z42 HBA 0.0001051 0.53831 2.28311
17 1Z44 NPO 0.000414 0.50128 2.28311
18 2CKM AA7 0.0077 0.43871 2.28311
19 2W8Q SIN 0.001338 0.43656 2.28311
20 9LDT OXM 0.005004 0.43515 2.28311
21 9LDB OXM 0.005256 0.43409 2.28311
22 1H9G COA MYR 0.01311 0.41222 2.28311
23 1P9P SAH 0.01305 0.40638 2.28311
24 3ZPG 5GP 0.0139 0.40549 2.28311
25 1OIK AKG 0.006536 0.40052 2.28311
26 1L1Q 9DA 0.003547 0.42746 2.68817
27 2J8Z NAP 0.002741 0.44545 2.73973
28 2VDJ HSE 0.004474 0.42095 2.73973
29 4NES UDP 0.004274 0.42003 2.73973
30 5EQU AKG 0.006136 0.41475 2.73973
31 2BJK NAD 0.0395 0.41015 2.73973
32 5YAS FAC 0.00457 0.4096 2.73973
33 3SUC ATP 0.007267 0.40919 2.73973
34 4NES UD1 0.008994 0.40818 2.73973
35 4HZX G39 0.03502 0.4059 2.73973
36 1P9B HDA 0.003741 0.40454 2.73973
37 1VBH PEP 0.004167 0.40267 2.73973
38 2IZ1 ATR 0.00104 0.43375 2.74262
39 1KHT AMP 0.002325 0.41895 3.125
40 2DKH 3HB 0.002495 0.45956 3.19635
41 2DKH FAD 0.002011 0.45689 3.19635
42 1PR9 NAP 0.003013 0.44889 3.19635
43 4DQ2 BTX 0.002586 0.44658 3.19635
44 4USQ FAD 0.00399 0.44453 3.19635
45 1Q3Q ANP 0.01055 0.44352 3.19635
46 1O9U ADZ 0.003964 0.43128 3.19635
47 3JDW ORN 0.005344 0.4138 3.19635
48 2Q8H TF4 0.01005 0.41218 3.19635
49 1O68 KIV 0.001444 0.41058 3.19635
50 1R37 NAD 0.03246 0.40263 3.19635
51 3F81 STT 0.009141 0.40692 3.27869
52 4TMK T5A 0.01458 0.41644 3.28639
53 2ZWS PLM 0.004728 0.44625 3.40557
54 1Y9Q MED 0.003378 0.41247 3.64583
55 1B8U OAA 0.0009988 0.46941 3.65297
56 1B8U NAD 0.0005494 0.46442 3.65297
57 1X54 4AD 0.0008943 0.4608 3.65297
58 1I0Z OXM 0.001214 0.45553 3.65297
59 1P72 THM 0.0004638 0.42953 3.65297
60 4LSJ LSJ 0.003559 0.42926 3.65297
61 3UDG TMP 0.004627 0.4281 3.65297
62 2J0W ADP 0.003288 0.42488 3.65297
63 4N02 FNR 0.02434 0.42306 3.65297
64 1R0X ATP 0.01134 0.42259 3.65297
65 2J0W ASP 0.0007636 0.41496 3.65297
66 1WDA BAG 0.0008068 0.41205 3.65297
67 1B9I PXG 0.01088 0.41142 3.65297
68 1Z45 GAL 0.001464 0.41124 3.65297
69 1V6A TRE 0.004245 0.40234 3.65297
70 2YD6 FLC 0.001229 0.47684 3.77358
71 3GM5 CIT 0.005319 0.40425 3.77358
72 3S2Y FMN 0.0006757 0.45175 4.0201
73 3IHB TRS 0.0007684 0.53326 4.10959
74 2HGZ PBF 0.0003495 0.47876 4.10959
75 3VPD ANP 0.001039 0.45243 4.10959
76 1NZY BCA 0.00178 0.45239 4.10959
77 3GEG NAD 0.003419 0.43972 4.10959
78 4GYW UDP 0.004768 0.43857 4.10959
79 2XK9 XK9 0.005989 0.43644 4.10959
80 3U1T MLI 0.002783 0.42279 4.10959
81 4G1V FAD 0.008674 0.42162 4.10959
82 1M1B SPV 0.001756 0.4177 4.10959
83 1OMZ UD2 0.02595 0.41555 4.10959
84 4WBD ADP 0.004215 0.41498 4.10959
85 1FP1 HCC 0.006815 0.41336 4.10959
86 1FP1 SAH 0.005797 0.41231 4.10959
87 4WBD CIT 0.007576 0.41061 4.10959
88 4JLV ADP 0.01883 0.41058 4.10959
89 2HW1 FRU 0.002734 0.41 4.10959
90 3ZGE ASP 0.008404 0.40857 4.10959
91 3BS8 PMP 0.006129 0.40679 4.10959
92 3OZG SSI 0.007905 0.40661 4.10959
93 4PO2 ASN ARG LEU LEU LEU THR GLY 0.01925 0.40197 4.10959
94 3QDT A2G GAL 0.0007026 0.45724 4.1958
95 3QDW A2G 0.001126 0.45706 4.1958
96 3QDY A2G GAL 0.001718 0.43972 4.1958
97 3QDV A2G 0.0003582 0.40725 4.1958
98 3QDX A2G GAL 0.0008934 0.40501 4.1958
99 2PT9 2MH 0.006205 0.43574 4.36137
100 2PT9 S4M 0.004103 0.43322 4.36137
101 1XMV ADP 0.0006093 0.49926 4.56621
102 2Q09 DI6 0.0001311 0.44066 4.56621
103 3H86 AP5 0.01083 0.43571 4.56621
104 1KC7 PPR 0.001908 0.42989 4.56621
105 1IYE PGU 0.01025 0.42222 4.56621
106 4M5P MLA 0.01038 0.41944 4.56621
107 2EB5 OXL 0.004181 0.40861 4.56621
108 4LWA Q13 0.03094 0.40844 4.56621
109 1FDJ 13P 0.002309 0.40626 4.56621
110 1XX4 BAM 0.01646 0.40201 4.56621
111 3PMD 11A 0.000156 0.42527 4.57516
112 2B82 ADN 0.004906 0.42321 4.73934
113 4JCA CIT 0.005837 0.43184 4.79042
114 4A6F SEP 0.01101 0.41817 5
115 2HGS ADP 0.002878 0.43506 5.02283
116 2ZJ3 G6P 0.003966 0.42537 5.02283
117 2GDZ NAD 0.009289 0.42292 5.02283
118 1EDO NAP 0.03697 0.42277 5.02283
119 3BL6 FMC 0.00472 0.4202 5.02283
120 4IHQ ADP 0.0006145 0.4148 5.02283
121 4CIB 7UZ 0.002092 0.41466 5.02283
122 2F7C CCU 0.002313 0.41291 5.02283
123 2EFJ 37T 0.003482 0.4089 5.02283
124 1Q11 TYE 0.001987 0.40502 5.02283
125 3S9K CIT 0.003053 0.47298 5.08475
126 4UOH ADP 0.004014 0.40925 5.29801
127 3MAG 3MA 0.0005153 0.48397 5.47945
128 3DDN HPV 0.0002913 0.44893 5.47945
129 1T8U A3P 0.005995 0.41763 5.47945
130 2WE5 ADP 0.006167 0.40899 5.47945
131 1OFH ADP 0.01562 0.40743 5.47945
132 3UEC ALA ARG TPO LYS 0.007441 0.40428 5.47945
133 2F01 BTQ 0.00346 0.47197 5.51181
134 2F01 BTN 0.00346 0.47197 5.51181
135 4F8L GAL 0.003075 0.45598 5.51724
136 3ZLM ANP 0.01366 0.40037 5.85106
137 2O66 FLC 0.003581 0.4053 5.92593
138 1C4U IH1 0.001731 0.43988 5.93607
139 3ZY6 GFB 0.002598 0.43518 5.93607
140 4C6F DOR 0.00016 0.42597 5.93607
141 4C6F NCD 0.00016 0.42597 5.93607
142 2WQP WQP 0.006518 0.42577 5.93607
143 4B16 NAG 0.00818 0.42457 5.93607
144 3FPZ AHZ 0.04284 0.4236 5.93607
145 3IOI 1GW 0.01465 0.41635 5.93607
146 3I7S PYR 0.007287 0.41137 5.93607
147 4BAS GNP 0.00562 0.42065 6.03015
148 2PWY SAH 0.009008 0.41503 6.20155
149 2W3L DRO 0.006851 0.42005 6.25
150 1TDF FAD 0.0004834 0.50026 6.39269
151 1TDF NAP 0.001079 0.50026 6.39269
152 1GPJ CIT 0.0001187 0.47293 6.39269
153 3L6R MLI 0.0006018 0.45157 6.39269
154 1YAG ATP 0.002098 0.4428 6.39269
155 2YBQ UP2 0.008982 0.43056 6.39269
156 3NNF AKG 0.001278 0.43003 6.39269
157 1JA9 NDP 0.02723 0.42943 6.39269
158 2C31 TZD 0.03145 0.42791 6.39269
159 2C31 ADP 0.03069 0.42791 6.39269
160 2YBQ SAH 0.006375 0.41648 6.39269
161 1JA9 PYQ 0.01572 0.41132 6.39269
162 1E7S NAP 0.02444 0.40616 6.39269
163 1UAY ADN 0.0002536 0.40508 6.39269
164 1WUR 8DG 0.01434 0.40458 6.39269
165 3CL7 HYN 0.01682 0.40457 6.39269
166 2JFV FLC 0.006398 0.40091 6.39269
167 3CBG FER 0.005141 0.42594 6.46552
168 3CBG 4FE 0.01878 0.40663 6.46552
169 3SVL FMN 0.007998 0.40843 6.73575
170 1FIQ FAD 0.003684 0.44611 6.84932
171 1DXY COI 0.003743 0.43245 6.84932
172 1WRA PC 0.002516 0.42469 6.84932
173 1FIQ MTE 0.01631 0.41184 6.84932
174 1KBJ FMN 0.013 0.41098 6.84932
175 4LHM AZZ 0.003507 0.40567 6.84932
176 1FIQ SAL 0.02689 0.40426 6.84932
177 3UBW 6SP 0.0009228 0.50076 7.30594
178 1JN2 SFP 0.004433 0.45453 7.30594
179 3TXO 07U 0.00214 0.42828 7.30594
180 1GAD NAD 0.01196 0.414 7.30594
181 2XVE FAD 0.003559 0.46932 7.76256
182 1NVU GTP 0.008721 0.4461 7.76256
183 3P3N AKG 0.0009785 0.43485 7.76256
184 1H2K OGA 0.001306 0.42964 7.76256
185 1H2M OGA 0.001454 0.4277 7.76256
186 4B7E OGA 0.001649 0.4188 7.76256
187 1QS0 TDP 0.006634 0.41573 7.76256
188 4RJK PYR 0.01029 0.4046 7.76256
189 2Y0I AKG 0.003946 0.40361 7.76256
190 1JH7 UVC 0.002468 0.41178 7.93651
191 1PTR PRB 0.009179 0.40032 8
192 3BHO B4P 0.01083 0.41853 8.17308
193 2OFD NGA 0.001858 0.42327 8.21918
194 3UCJ AZM 0.003063 0.41406 8.21918
195 4LNL PLG 0.007482 0.40546 8.21918
196 1NP0 NGT 0.002226 0.42 8.62069
197 1WHT BZS 0.00006715 0.48322 8.6758
198 1SOW NAD 0.003846 0.44281 8.6758
199 1HEX NAD 0.003159 0.44125 8.6758
200 1UF5 CDT 0.0006275 0.40751 8.6758
201 1QPG 3PG 0.007033 0.42128 9.13242
202 1ZED PNP 0.007545 0.40402 9.13242
203 3PNL ADP 0.002553 0.43732 9.58904
204 1RY2 AMP 0.003758 0.43491 9.58904
205 2BLE 5GP 0.02753 0.42446 9.58904
206 2PTZ PAH 0.004663 0.41631 9.58904
207 3UH0 TSB 0.01174 0.40998 9.58904
208 2AEB ABH 0.02556 0.40691 9.58904
209 2BZ1 TAU 0.001971 0.46603 9.69388
210 4R33 SAH 0.005196 0.43809 10.0457
211 4R33 TRP 0.005196 0.43809 10.0457
212 1R27 MGD 0.01168 0.42529 10.0457
213 2I4O ATP 0.002831 0.41819 10.0457
214 3Q9T FAY 0.01914 0.41732 10.0457
215 4OKZ 3E9 0.01512 0.41712 10.0457
216 4M2K PLP 0.002604 0.41694 10.0457
217 2P1M IHP 0.01031 0.41546 10.0457
218 2YIV YIV 0.006484 0.41367 10.0457
219 3O03 GCO 0.0106 0.41107 10.0457
220 1YS4 NAP 0.01141 0.40893 10.0457
221 2YIV NBN 0.008619 0.40151 10.0457
222 4IOK ADP 0.005806 0.42801 10.5023
223 4IOK XPO 0.01726 0.40259 10.5023
224 1UQX MMA 0.007134 0.42106 10.6195
225 3AHC TPP 0.009103 0.42332 10.9589
226 3KJI ADP 0.004607 0.41653 10.9589
227 3TKA CTN 0.0002304 0.5374 11.4155
228 1T57 FMN 0.00002285 0.52653 11.6505
229 1T0S BML 0.003643 0.42498 11.8721
230 1H16 PYR 0.003899 0.42365 11.8721
231 1H8P PC 0.001179 0.45612 11.9266
232 1ULE GLA GAL NAG 0.01287 0.40018 12
233 3HZL 6PC 0.001054 0.45842 12.3288
234 4EXO PYR 0.004523 0.42074 12.3288
235 3CL5 SIO 0.007226 0.40483 12.3288
236 3N5O GSH 0.002649 0.43095 12.7854
237 2X2T GAL NGA 0.006393 0.42147 13.0719
238 4B9E FAH 0.001655 0.43256 13.242
239 2D37 FMN 0.001352 0.45618 13.6364
240 2D37 NAD 0.0057 0.42979 13.6364
241 1TU3 GNP 0.003172 0.43817 13.9241
242 4DXJ 0M9 0.006613 0.40297 14.1553
243 3R51 MMA 0.006025 0.42269 14.375
244 3CXO 1N5 0.01391 0.41619 14.6119
245 2YVF FAD 0.03005 0.4232 15.9817
246 2YVF NAD 0.03955 0.41788 15.9817
247 3ACC 5GP 0.001252 0.42994 16.5746
248 2V5E SCR 0.0003343 0.49326 16.8317
249 1H8G CHT 0.005184 0.44416 17.8947
250 3U4C NDP 0.00217 0.45 18.2648
251 3IO3 ADP 0.009946 0.4063 18.7215
252 1YBH P22 0.0006606 0.40514 19.1781
253 1PEA ACM 0.003818 0.42406 20.0913
254 1XHL NDP 0.01107 0.42191 25.1142
255 3HQJ COA 0.0119 0.40295 25.3846
256 2XUM OGA 0.00132 0.42944 35
257 2MJP ANP 0.00000001202 0.70762 47.1503
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